3,3-dimethyl-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1-(2-oxo-2-piperidin-1-ylethyl)indol-2-one

C23H33N3O4S — CID 93056067

IUPAC3,3-dimethyl-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1-(2-oxo-2-piperidin-1-ylethyl)indol-2-one
SMILESC[C@H]1CCCN(S(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3CC(=O)N2CCCCC2)C1
InChIInChI=1S/C23H33N3O4S/c1-17-8-7-13-25(15-17)31(29,30)18-9-10-20-19(14-18)23(2,3)22(28)26(20)16-21(27)24-11-5-4-6-12-24/h9-10,14,17H,4-8,11-13,15-16H2,1-3H3/t17-/m0/s1
InChIKeyCEALSAAQAFVRSR-KRWDZBQOSA-N
MW447.60 g/mol
LogP2.74
Rot. Bonds4

About 3,3-dimethyl-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1-(2-oxo-2-piperidin-1-ylethyl)indol-2-one

3,3-dimethyl-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1-(2-oxo-2-piperidin-1-ylethyl)indol-2-one (PubChem CID 93056067) has the molecular formula C23H33N3O4S and a molecular weight of 447.60 g/mol. Its IUPAC name is 3,3-dimethyl-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1-(2-oxo-2-piperidin-1-ylethyl)indol-2-one.

Molecular Properties

Compound Name3,3-dimethyl-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1-(2-oxo-2-piperidin-1-ylethyl)indol-2-one
PubChem CID93056067
Molecular FormulaC23H33N3O4S
Molecular Weight447.60 g/mol
Exact Mass447.22
IUPAC Name3,3-dimethyl-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1-(2-oxo-2-piperidin-1-ylethyl)indol-2-one
SMILESC[C@H]1CCCN(S(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3CC(=O)N2CCCCC2)C1
InChIInChI=1S/C23H33N3O4S/c1-17-8-7-13-25(15-17)31(29,30)18-9-10-20-19(14-18)23(2,3)22(28)26(20)16-21(27)24-11-5-4-6-12-24/h9-10,14,17H,4-8,11-13,15-16H2,1-3H3/t17-/m0/s1
InChIKeyCEALSAAQAFVRSR-KRWDZBQOSA-N
XLogP2.74
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.60
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,3-dimethyl-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylindol-2-one
CID 50767646
N-cyclooctyl-2-[3,3-dimethyl-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-oxoindol-1-yl]acetamide
CID 94070581
N-butan-2-yl-2-[3,3-dimethyl-5-(3-methylpiperidin-1-yl)sulfonyl-2-oxoindol-1-yl]acetamide
CID 50767842
N-(4-chlorophenyl)-2-[3,3-dimethyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-oxoindol-1-yl]acetamide
CID 94070576
2-[3,3-dimethyl-5-(3-methylpiperidin-1-yl)sulfonyl-2-oxoindol-1-yl]-N-(2-methylphenyl)acetamide
CID 50767803
2-[3,3-dimethyl-5-(3-methylpiperidin-1-yl)sulfonyl-2-oxoindol-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 50767844
2-[3,3-dimethyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-oxoindol-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 94070615
2-[3,3-dimethyl-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-oxoindol-1-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 94070637
3,3-dimethyl-1-(2-morpholin-4-yl-2-oxoethyl)-5-morpholin-4-ylsulfonylindol-2-one
CID 50767788
2-[3,3-dimethyl-5-(3-methylpiperidin-1-yl)sulfonyl-2-oxoindol-1-yl]-N-(2-ethoxyphenyl)acetamide
CID 50767851
1-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-3,3-dimethyl-5-pyrrolidin-1-ylsulfonylindol-2-one
CID 50767720
2-(3,3-dimethyl-2-oxo-5-piperidin-1-ylsulfonylindol-1-yl)-N-(3,4-dimethylphenyl)acetamide
CID 50767546

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1-(2-oxo-2-piperidin-1-ylethyl)indol-2-one?
The IUPAC name of 3,3-dimethyl-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1-(2-oxo-2-piperidin-1-ylethyl)indol-2-one (CID 93056067) is 3,3-dimethyl-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1-(2-oxo-2-piperidin-1-ylethyl)indol-2-one.
What is the SMILES notation for 3,3-dimethyl-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1-(2-oxo-2-piperidin-1-ylethyl)indol-2-one?
The canonical SMILES for 3,3-dimethyl-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1-(2-oxo-2-piperidin-1-ylethyl)indol-2-one is C[C@H]1CCCN(S(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3CC(=O)N2CCCCC2)C1.
What is the InChIKey of 3,3-dimethyl-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1-(2-oxo-2-piperidin-1-ylethyl)indol-2-one?
The InChIKey is CEALSAAQAFVRSR-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H33N3O4S/c1-17-8-7-13-25(15-17)31(29,30)18-9-10-20-19(14-18)23(2,3)22(28)26(20)16-21(27)24-11-5-4-6-12-24/h9-10,14,17H,4-8,11-13,15-16H2,1-3H3/t17-/m0/s1.
What are the key properties of 3,3-dimethyl-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1-(2-oxo-2-piperidin-1-ylethyl)indol-2-one?
3,3-dimethyl-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1-(2-oxo-2-piperidin-1-ylethyl)indol-2-one has a molecular weight of 447.60 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1-(2-oxo-2-piperidin-1-ylethyl)indol-2-one is sourced from PubChem (CID 93056067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).